(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid

C23H28N4O7S2 — CID 22901120

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@@H](C(=O)O)N(C(=O)[C@H]2NC(C)(C)CS2)S(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C23H28N4O7S2/c1-23(2)14-35-19(25-23)20(28)27(36(32,33)18-7-5-6-12-24-18)17(21(29)30)13-15-8-10-16(11-9-15)34-22(31)26(3)4/h5-12,17,19,25H,13-14H2,1-4H3,(H,29,30)/t17-,19-/m0/s1
InChIKeyZEFQYHHDIJGCCY-HKUYNNGSSA-N
MW536.63 g/mol
LogP1.80
Rot. Bonds8

About (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid (PubChem CID 22901120) has the molecular formula C23H28N4O7S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid
PubChem CID22901120
Molecular FormulaC23H28N4O7S2
Molecular Weight536.63 g/mol
Exact Mass536.14
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@@H](C(=O)O)N(C(=O)[C@H]2NC(C)(C)CS2)S(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C23H28N4O7S2/c1-23(2)14-35-19(25-23)20(28)27(36(32,33)18-7-5-6-12-24-18)17(21(29)30)13-15-8-10-16(11-9-15)34-22(31)26(3)4/h5-12,17,19,25H,13-14H2,1-4H3,(H,29,30)/t17-,19-/m0/s1
InChIKeyZEFQYHHDIJGCCY-HKUYNNGSSA-N
XLogP1.80
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid (CID 22901120) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@@H](C(=O)O)N(C(=O)[C@H]2NC(C)(C)CS2)S(=O)(=O)c2ccccn2)cc1.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid?
The InChIKey is ZEFQYHHDIJGCCY-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H28N4O7S2/c1-23(2)14-35-19(25-23)20(28)27(36(32,33)18-7-5-6-12-24-18)17(21(29)30)13-15-8-10-16(11-9-15)34-22(31)26(3)4/h5-12,17,19,25H,13-14H2,1-4H3,(H,29,30)/t17-,19-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid has a molecular weight of 536.63 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-pyridin-2-ylsulfonylamino]propanoic acid is sourced from PubChem (CID 22901120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).